GENERAL INFO

Title: /42 42_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474840
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H20BN2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -526.873515885 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0069 4.8516 1.4548 5.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8354 -78.1520 -80.9846 6.7882 4.4273 1.2449

JOB |

Energies

Energy Value Units
SCF Done: -526.873515885 Eh
Zero-point correction 0.288349 Eh
Thermal correction to Energy 0.305017 Eh
Thermal correction to Enthalpy 0.305961 Eh
Thermal correction to Gibbs Free Energy 0.243095 Eh
Sum of electronic and zero-point Energies -526.585167 Eh
Sum of electronic and thermal Energies -526.568499 Eh
Sum of electronic and thermal Enthalpies -526.567555 Eh
Sum of electronic and thermal Free Energies -526.630421 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0069 4.8516 1.4548 5.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8354 -78.1520 -80.9846 6.7882 4.4273 1.2449

JOB |

Energies

Energy Value Units
SCF Done: -527.444007275 Eh

Energy Value Units
HF -527.4440073 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0446 4.7736 1.4139 5.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0606 -78.5010 -81.7131 6.7339 4.5460 1.5681

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